(4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C21H24N4O — CID 121277666

IUPAC(4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(/C=C(\N)c1cccc2c1N[C@H](C)CC(=O)N2)=N\Cc1ccccc1
InChIInChI=1S/C21H24N4O/c1-14(23-13-16-7-4-3-5-8-16)11-18(22)17-9-6-10-19-21(17)24-15(2)12-20(26)25-19/h3-11,15,24H,12-13,22H2,1-2H3,(H,25,26)/b18-11-,23-14+/t15-/m1/s1
InChIKeyYIZTVJSGPYMFQE-UFBRFZQFSA-N
MW348.45 g/mol
LogP3.79
Rot. Bonds4

About (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277666) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277666
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(/C=C(\N)c1cccc2c1N[C@H](C)CC(=O)N2)=N\Cc1ccccc1
InChIInChI=1S/C21H24N4O/c1-14(23-13-16-7-4-3-5-8-16)11-18(22)17-9-6-10-19-21(17)24-15(2)12-20(26)25-19/h3-11,15,24H,12-13,22H2,1-2H3,(H,25,26)/b18-11-,23-14+/t15-/m1/s1
InChIKeyYIZTVJSGPYMFQE-UFBRFZQFSA-N
XLogP3.79
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277666) is (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC(/C=C(\N)c1cccc2c1N[C@H](C)CC(=O)N2)=N\Cc1ccccc1.
What is the InChIKey of (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is YIZTVJSGPYMFQE-UFBRFZQFSA-N. The full InChI is InChI=1S/C21H24N4O/c1-14(23-13-16-7-4-3-5-8-16)11-18(22)17-9-6-10-19-21(17)24-15(2)12-20(26)25-19/h3-11,15,24H,12-13,22H2,1-2H3,(H,25,26)/b18-11-,23-14+/t15-/m1/s1.
What are the key properties of (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 348.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).